Crystallography Open Database

Information card for entry 4113599

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Coordinates	4113599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H82 B2 Fe6 Mo2 N18.5 S7 Se3
Calculated formula	C46 H80.5 B2 Fe6 Mo2 N18.5 S7 Se3
Title of publication	Synthesis of a Molecular Mo2Fe6S9 Cluster with the Topology of the PN Cluster of Nitrogenase by Rearrangement of an Edge-Bridged Mo2Fe6S8 Double Cubane
Authors of publication	Yugen Zhang; R. H. Holm
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	3910 - 3920
a	36.883 ± 0.01 Å
b	26.168 ± 0.006 Å
c	16.194 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	15630 ± 8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.127
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	0.791
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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